# Ab-initio phonon calculation for Li4H3BrO3 / P2_1/m (11) / materials id 753690

https://mdr.nims.go.jp/datasets/b8c5fce2-a3c8-42d6-975d-e7658a9aba02

## Download

- [band_structure.png](https://mdr.nims.go.jp/filesets/8b4cc4a8-5a6d-40a4-8762-737b54fca408/download)
- [projected_dos.png](https://mdr.nims.go.jp/filesets/ea11e037-62f3-4bc4-aa7d-4ae2e660840b/download)
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/e9b1e202-eaed-485d-80a3-d153356ed783/download)
- [total_dos.png](https://mdr.nims.go.jp/filesets/6965ef5e-5ca1-438f-af72-830abfc6a2e8/download)
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2efd359-ad08-4eb8-b799-0025720b4376/download)
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6afb928d-3db5-4433-98b2-637ae646be61/download)

## Id

b8c5fce2-a3c8-42d6-975d-e7658a9aba02

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-753690

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:20:45.009484Z

## Updated at

2023-05-14T09:59:57.089518Z

## Published at

2023-05-14T14:57:06.098431Z

## Doi



## First published url

http://phonondb.mtl.kyoto-u.ac.jp/

## Date published



## Recorded date published



## Resource type

dataset

## Manuscript type

na

## Collection

- id: d7aab932-8512-4b9a-b93d-b61f6e5e7019
  identifier: https://mdr.nims.go.jp/pid/d7aab932-8512-4b9a-b93d-b61f6e5e7019
  title: MDR phonon calculation database

## Title

- title: Ab-initio phonon calculation for Li4H3BrO3 / P2_1/m (11) / materials id 753690
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Li4H3BrO3 / P2_1/m (11)
    Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
    The initial crystal structure used to perform phonon calculation is obtained from the Materials Project using
    pymatgen MPRester. The phonon band structure paths are determined using SeeK-path.
  description_type: abstract
  lang: en

## Creator

- name: Atsushi Togo
  role: author
  orcid: https://orcid.org/0000-0001-8393-9766
  organization: National Institute for Materials Science
  department: MaDIS
  ror: https://ror.org/026v1ze26

## Contact agent

- name: Atsushi Togo
  email: togo.atsushi@nims.go.jp
  organization: NIMS
  ror: https://ror.org/026v1ze26

## Publisher

organization: NIMS
ror: https://ror.org/026v1ze26

## Managing organization

organization: National Institute for Materials Science
department: MaDIS
ror: https://ror.org/026v1ze26

## Keyword

- subject: Phonon
  schema: not_defined
- subject: Li4H3BrO3
  schema: not_defined
- subject: P2_1/m (11)
  schema: not_defined

## Rights

- description: Creative Commons Attribution 4.0 International
  identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: simulation

## Embargo



## Journal



## Conference



## Related item

- identifier: https://www.materialsproject.org/materials/mp-753690/
  identifier_type: URI
  relation_type: refers
  related_item_type: dataset

## Funding

- funder_name: MEXT
  description: Supported by MEXT Japan through ESISM (Elements Strategy Initiative
    for Structural Materials) of Kyoto University

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen

- name: Li4H3BrO3
  description: Li4H3BrO3
  identifier: mp-753690

## Chemical composition

- identifier: mp-753690
  description: Li4H3BrO3, Z=2

## Structure for specimen

- description: Li4H3BrO3 / P2_1/m (11)
  category_description: Li4H3BrO3 / P2_1/m (11)

## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method

- description: Calculation details are found in the phonon raw data.
  category_description: First principles phonon calculation

## Energy level/transition state



## Software

- name: phonopy
  identifier: https://github.com/phonopy/phonopy
- name: spglib
  identifier: https://github.com/spglib/spglib
- name: VASP
  identifier: https://www.vasp.at/

## Custom property



## Fileset

- id: 8b4cc4a8-5a6d-40a4-8762-737b54fca408
  filename: band_structure.png
  content_type: image/png
  size: 30006
  md5: 8194a805c64051f079cb5d6403fb82dd
- id: ea11e037-62f3-4bc4-aa7d-4ae2e660840b
  filename: projected_dos.png
  content_type: image/png
  size: 29946
  md5: 113f4f9c7cc9a471d6e360a7806ed307
- id: e9b1e202-eaed-485d-80a3-d153356ed783
  filename: thermal_properties.png
  content_type: image/png
  size: 28630
  md5: ac5071effd1dac4e3440eacf5bc0ba17
- id: 6965ef5e-5ca1-438f-af72-830abfc6a2e8
  filename: total_dos.png
  content_type: image/png
  size: 19448
  md5: 8688e20c59dfdb01071c2ee43341a9f5
- id: c2efd359-ad08-4eb8-b799-0025720b4376
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 31720
  md5: cb95505c9cbe793a25fd2dc5e3ba92ce
- id: 6afb928d-3db5-4433-98b2-637ae646be61
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1060
  md5: 7a141dc5708d09834287c569c4e76a08

## Thumbnail

fileset_id: 8b4cc4a8-5a6d-40a4-8762-737b54fca408
filename: band_structure.png